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ACS03

CAT: 0804-HY-177958Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-177958Size:1 Each
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Description
ACS03 is a hybrid thiophene-acridine compound. ACS03 induces an increase in lactate dehydrogenase, glutathione S-transferase, and AChE activities. ACS03 has antileishmanial activity. ACS03 exhibits selective anti-cancer effects against colon carcinoma[1].
CAS Number
2227022-64-0
UNSPSC
12352005
Target
Cholinesterase (ChE) ; Glutathione S-transferase; Lactate Dehydrogenase; Parasite
Related Pathways
Anti-infection; Metabolic Enzyme/Protease; Neuronal Signaling
Field of Research
Cancer; Infection
Smiles
COC(C=CC1=NC2=CC(Cl)=CC=C23)=CC1=C3NC(SC4=C5CCCCC4)=C5C#N
Molecular Formula
C24H20ClN3OS
Molecular Weight
433.95
References & Citations
[1]Lisboa T, et al. Toxicity and Antitumor Activity of a Thiophene-Acridine Hybrid. Molecules. 2019 Dec 24;25 (1) :64.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
AChE; Leishmania

Chemical Information

2-[(6-chloro-2-methoxyacridin-9-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CAS Number2227022-64-0
PubChem CID168298702
IUPAC Name2-[(6-chloro-2-methoxyacridin-9-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Molecular FormulaC24H20ClN3OS
Molecular Weight434.0
XLogP7.7
Topological Polar Surface Area86.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity656
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=C(C5=C(S4)CCCCC5)C#N
InChI
InChI=1S/C24H20ClN3OS/c1-29-15-8-10-20-18(12-15)23(17-9-7-14(25)11-21(17)27-20)28-24-19(13-26)16-5-3-2-4-6-22(16)30-24/h7-12H,2-6H2,1H3,(H,27,28)
InChIKey
WDRAXDIHCZFYCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(6-chloro-2-methoxyacridin-9-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CAS: 2227022-64-0
CID: 168298702
Formula: C24H20ClN3OS
MW: 434.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.0
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass433.1015611
Monoisotopic Mass433.1015611
Topological Polar Surface Area86.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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